(E)-6-hydroxy-4,6-dimethylhept-3-en-2-one

C9H16O2 — CID 15102597

IUPAC(E)-6-hydroxy-4,6-dimethylhept-3-en-2-one
SMILESCC(=O)/C=C(\C)CC(C)(C)O
InChIInChI=1S/C9H16O2/c1-7(5-8(2)10)6-9(3,4)11/h5,11H,6H2,1-4H3/b7-5+
InChIKeyOAHJSCYHJQJALB-FNORWQNLSA-N
MW156.22 g/mol
LogP1.68
Rot. Bonds3

About (E)-6-hydroxy-4,6-dimethylhept-3-en-2-one

(E)-6-hydroxy-4,6-dimethylhept-3-en-2-one (PubChem CID 15102597) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (E)-6-hydroxy-4,6-dimethylhept-3-en-2-one.

Molecular Properties

Compound Name(E)-6-hydroxy-4,6-dimethylhept-3-en-2-one
PubChem CID15102597
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(E)-6-hydroxy-4,6-dimethylhept-3-en-2-one
SMILESCC(=O)/C=C(\C)CC(C)(C)O
InChIInChI=1S/C9H16O2/c1-7(5-8(2)10)6-9(3,4)11/h5,11H,6H2,1-4H3/b7-5+
InChIKeyOAHJSCYHJQJALB-FNORWQNLSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-6-hydroxy-4,6-dimethylhept-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-6-hydroxy-4,6-dimethylhept-3-en-2-one?
The IUPAC name of (E)-6-hydroxy-4,6-dimethylhept-3-en-2-one (CID 15102597) is (E)-6-hydroxy-4,6-dimethylhept-3-en-2-one.
What is the SMILES notation for (E)-6-hydroxy-4,6-dimethylhept-3-en-2-one?
The canonical SMILES for (E)-6-hydroxy-4,6-dimethylhept-3-en-2-one is CC(=O)/C=C(\C)CC(C)(C)O.
What is the InChIKey of (E)-6-hydroxy-4,6-dimethylhept-3-en-2-one?
The InChIKey is OAHJSCYHJQJALB-FNORWQNLSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(5-8(2)10)6-9(3,4)11/h5,11H,6H2,1-4H3/b7-5+.
What are the key properties of (E)-6-hydroxy-4,6-dimethylhept-3-en-2-one?
(E)-6-hydroxy-4,6-dimethylhept-3-en-2-one has a molecular weight of 156.22 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-hydroxy-4,6-dimethylhept-3-en-2-one is sourced from PubChem (CID 15102597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).